@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446991 44 47 1 SMALL USER_CHARGES @ATOM 1 F1 7.9224 -29.0641 -2.1484 F 1 noname -0.1490 2 C1 8.8693 -28.2081 -1.8884 C.2 1 noname 0.0914 3 C2 9.5963 -28.2661 -0.6903 C.2 1 noname 0.0702 4 C3 9.2033 -27.1921 -2.7953 C.2 1 noname 0.0702 5 N1 10.5762 -27.3630 -0.4473 N.2 1 noname -0.1930 6 N2 10.1942 -26.3160 -2.4993 N.2 1 noname -0.1930 7 C4 10.8871 -26.3860 -1.3363 C.2 1 noname 0.0640 8 C5 11.9570 -25.4180 -1.0442 C.3 1 noname 0.0715 9 N3 11.6230 -24.7100 0.1467 N.3 1 noname -0.0613 10 C6 13.3090 -26.1460 -0.9072 C.3 1 noname -0.0420 11 C7 12.2759 -23.6130 0.5757 C.2 1 noname 0.0887 12 N4 13.3269 -23.0959 -0.1172 N.2 1 noname -0.2622 13 N5 11.8669 -23.0079 1.7217 N.2 1 noname -0.2475 14 C8 14.0138 -21.9889 0.2748 C.2 1 noname 0.0556 15 C9 12.5149 -21.9019 2.1547 C.2 1 noname 0.1122 16 N6 15.0647 -21.4859 -0.4191 N.3 1 noname 0.0407 17 C10 13.5848 -21.3719 1.4568 C.2 1 noname -0.0373 18 N7 12.3198 -21.1239 3.2347 N.3 1 noname 0.0486 19 C11 15.5727 -22.0088 -1.5590 C.2 1 noname 0.0348 20 C12 13.9957 -20.2619 2.1758 C.2 1 noname 0.0284 21 N8 13.1908 -20.1559 3.2508 N.2 1 noname -0.2900 22 C13 11.3258 -21.2999 4.2308 C.3 1 noname -0.0197 23 N9 15.1716 -23.1138 -2.2130 N.2 1 noname -0.2137 24 C14 16.6406 -21.4658 -2.2599 C.2 1 noname -0.1112 25 C15 15.9696 -23.2447 -3.2849 C.2 1 noname -0.0438 26 N10 16.8676 -22.2467 -3.3239 N.3 1 noname -0.0742 27 C16 17.8685 -22.0667 -4.3158 C.3 1 noname -0.0673 28 H1 9.3902 -28.9880 0.0006 H 1 noname 0.0872 29 H2 8.7022 -27.1090 -3.6802 H 1 noname 0.0872 30 H3 12.0230 -24.7140 -1.8772 H 1 noname 0.0550 31 H4 10.8660 -25.0209 0.6667 H 1 noname 0.1320 32 H5 13.2889 -26.8199 -0.0482 H 1 noname 0.0251 33 H6 14.1109 -25.4209 -0.7691 H 1 noname 0.0251 34 H7 13.5149 -26.7209 -1.8111 H 1 noname 0.0251 35 H8 15.4907 -20.6889 -0.0681 H 1 noname 0.1373 36 H9 14.7677 -19.6379 1.9379 H 1 noname 0.0865 37 H10 10.7088 -22.1758 4.0228 H 1 noname 0.0454 38 H11 11.8067 -21.4268 5.2008 H 1 noname 0.0454 39 H12 10.6868 -20.4158 4.2618 H 1 noname 0.0454 40 H13 17.1585 -20.6228 -2.0089 H 1 noname 0.0825 41 H14 15.9015 -23.9977 -3.9708 H 1 noname 0.1015 42 H15 17.3995 -21.9637 -5.2947 H 1 noname 0.0436 43 H16 18.5325 -22.9326 -4.3268 H 1 noname 0.0436 44 H17 18.4614 -21.1727 -4.1138 H 1 noname 0.0436 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 28 1 6 4 6 2 7 4 29 1 8 5 7 2 9 6 7 1 10 7 8 1 11 8 9 1 12 8 10 1 13 8 30 1 14 9 11 1 15 9 31 1 16 10 32 1 17 10 33 1 18 10 34 1 19 11 12 2 20 11 13 1 21 12 14 1 22 13 15 2 23 14 16 1 24 14 17 2 25 15 18 1 26 15 17 1 27 16 19 1 28 16 35 1 29 17 20 1 30 18 21 1 31 18 22 1 32 19 23 1 33 19 24 2 34 20 21 2 35 20 36 1 36 22 37 1 37 22 38 1 38 22 39 1 39 23 25 2 40 24 26 1 41 24 40 1 42 25 26 1 43 25 41 1 44 26 27 1 45 27 42 1 46 27 43 1 47 27 44 1 @SUBSTRUCTURE 1 noname 1